Gaussian 09 GINC-KIMIK2027 CBGUSER 000179360 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 90.0812 0 1 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8SO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24187.inp" -scrdir="/scratch/" chk=000179360.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179360 1 2 3 4 5 6 7 8 32 16 16 14 12 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 1 1 2 3 5 5 5 4 5 4 4 6 7 8 1.8206 1.7879 1.2048 1.2006 1.0991 1.1072 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 4 1 1 2 1 1 1 6 6 7 1 4 4 4 5 5 5 5 5 5 5 2 3 3 6 7 8 7 8 8 103.3799 117.226 112.6206 130.1534 110.671 112.1688 110.6714 107.1082 108.9608 107.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 5 5 4 4 4 3 1 1 1 1 1 2 4 4 5 5 5 4 2 3 6 7 8 1 0.0086 -179.9872 119.5462 -0.008 -119.5549 -179.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 33 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4029 LenC2= 799 LenP2D= 2965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 1.08D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00519 0.01467 0.03069 0.08871 0.10401 0.10504 0.16057 0.16313 0.20267 0.23586 0.25067 0.25493 0.32767 0.33777 0.34902 0.40027 0.72427 1.02292 RFO step: Lambda=-3.99577040D-06. 1 2 3 0.00346492 0.00000629 0.00000000 0.00000637 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 3.68082 3.53746 2.40681 2.39621 2.07621 2.08783 2.07615 1.72954 2.06635 1.98231 2.23452 1.90473 1.86103 1.90542 1.92027 1.94961 1.92054 -0.00489 3.13662 2.07934 0.00577 -2.06848 3.14149 -0.00012 -0.00073 0.00023 0.00021 0.00041 -0.00008 0.00041 -0.00039 0.00041 -0.00027 -0.00014 0.00027 -0.00037 0.00023 -0.00009 -0.00001 -0.00005 0.00005 0.00008 -0.00014 0.00002 0.00016 0.00003 -0.00088 -0.00376 0.00071 0.00137 0.00048 0.00029 0.00050 0.00065 0.00185 -0.00052 -0.00133 0.00225 -0.00066 0.00203 -0.00152 -0.00054 -0.00151 0.00617 0.00630 -0.00172 -0.00074 0.00034 0.00015 -0.00092 -0.00125 -0.00027 -0.00042 0.00067 -0.00016 0.00067 -0.00180 0.00017 -0.00063 0.00045 0.00068 -0.00104 0.00072 -0.00040 0.00040 -0.00040 -0.00213 -0.00201 0.00012 0.00082 0.00150 0.00014 -0.00180 -0.00501 0.00044 0.00095 0.00115 0.00013 0.00118 -0.00115 0.00202 -0.00115 -0.00088 0.00292 -0.00170 0.00275 -0.00192 -0.00014 -0.00191 0.00404 0.00428 -0.00160 0.00008 0.00183 0.00029 3.67902 3.53245 2.40724 2.39716 2.07736 2.08796 2.07732 1.72839 2.06838 1.98116 2.23365 1.90766 1.85933 1.90817 1.91834 1.94947 1.91863 -0.00085 3.14091 2.07774 0.00585 -2.06665 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000733 0.000274 0.006910 0.003466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.107149e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 2 3 5 5 5 4 5 4 4 6 7 8 1.9478 1.8719 1.2736 1.268 1.0987 1.1048 1.0986 -DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 4 1 1 2 1 1 1 6 6 7 1 4 4 4 5 5 5 5 5 5 5 2 3 3 6 7 8 7 8 8 99.0952 118.3932 113.5779 128.0288 109.1331 106.6291 109.1725 110.0232 111.7042 110.0387 -DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 5 5 4 4 4 1 1 1 1 1 4 4 5 5 5 2 3 6 7 8 -0.2799 179.7152 119.1374 0.3307 -118.5153 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 90.0812 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8SO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; 0.000000 2.602531 0.000000 2.537226 2.181324 0.000000 1.820639 1.204759 1.200566 0.000000 1.787876 2.864537 3.921443 2.831557 0.000000 2.406656 3.606971 4.605564 3.568835 1.099140 0.000000 2.432338 2.296279 3.925822 2.730804 1.107192 1.774820 0.000000 2.406686 3.607017 4.605748 3.568933 1.099175 1.789246 1.774781 0.000000 8.2385168 3.3164245 2.4008082 -7.73760 -5.76217 -5.75498 -5.74592 -1.20689 -1.04793 -0.78445 -0.66758 -0.54748 -0.52652 -0.50920 -0.47142 -0.41129 -0.40330 -0.35150 -0.30436 -0.27578 -0.27531 -0.24290 -0.11402 -0.07716 0.00999 0.10881 0.14019 0.14097 0.17581 0.22538 0.22677 0.24543 0.29966 0.40400 0.40424 0.45559 0.47399 0.53736 0.53904 0.56032 0.59705 0.64700 0.64900 0.68647 0.76430 0.77828 0.84754 0.92404 1.03360 1.03552 1.08084 1.54392 1.67409 5.06395 5.08467 5.14818 7.22017 22.51845 31.12305 41.42582 41.52357 191.44383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13479 -18.83036 -18.82770 -14.24499 -9.93911 -7.73760 -5.76217 -5.75498 -5.74592 -1.20689 -1.04793 -0.78445 -0.66758 -0.54748 -0.52652 -0.50920 -0.47142 -0.41129 -0.40330 -0.35150 -0.30436 -0.27578 -0.27531 -0.24290 -0.11402 -0.07716 0.00999 0.10881 0.14019 0.14097 0.17581 0.22538 0.22677 0.24543 0.29966 0.40400 0.40424 0.45559 0.47399 0.53736 0.53904 0.56032 0.59705 0.64700 0.64900 0.68647 0.76430 0.77828 0.84754 0.92404 1.03360 1.03552 1.08084 1.54392 1.67409 5.06395 5.08467 5.14818 7.22017 22.51845 31.12305 41.42582 41.52357 191.44383 0.39616 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00038 0.00185 0.00000 0.00225 -0.00002 0.02480 -0.00453 0.01719 0.00000 -0.01195 0.00225 0.00000 0.00083 0.01242 0.00000 0.00354 0.00120 0.00000 0.00000 -0.00767 -0.01124 0.00644 0.00000 0.00149 0.00117 -0.00150 0.00001 -0.00156 -0.00300 -0.00783 -0.00022 0.01964 0.00462 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0.00438 0.00143 0.00035 0.00104 0.00078 -0.00048 0.00186 -0.01892 -0.00351 -0.02706 0.00504 0.02939 0.00623 -0.12144 0.10716 0.03400 0.03594 0.02759 0.06115 0.13134 -0.08009 -0.11641 -0.24666 -1.45756 -1.71146 -0.76402 -0.11605 -0.07758 0.19686 0.16294 -0.49825 -0.18858 -0.20678 0.36408 -0.28157 0.22041 -0.15392 0.02236 -0.31739 0.20217 0.16796 0.10790 -0.08522 -0.15719 -1.49538 -0.01141 -1.25381 -1.90696 0.06287 -0.14045 0.02180 -0.06110 -0.08626 -0.08647 -0.10782 -0.18684 0.00289 0.00686 0.00543 -0.02012 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 0.74114 1.22721 0.97873 1.00777 1.11458 0.79837 1.78735 1.79892 1.80790 0.21236 0.21056 0.20935 0.56165 0.70964 0.82139 0.23077 0.57317 0.82585 1.13261 0.85892 0.98632 0.88606 1.31933 0.96583 1.06503 0.39899 0.19475 0.31986 1.13263 0.85890 0.98946 0.88915 1.01912 1.20315 1.12339 0.19441 0.34616 0.35379 1.15960 0.83076 0.91644 0.55619 1.00304 0.98107 0.98618 0.20804 0.18378 0.28431 1.17414 0.81441 0.72408 0.83260 0.87598 0.92209 0.96239 0.14843 0.19957 0.24967 0.50540 0.21422 0.49240 0.20105 0.50538 0.21425 3.3663 0.2730 0.2691 3.3880 -33.7890 -38.7345 -36.2533 0.1667 0.0196 1.6908 2.4699 -2.4756 0.0056 0.1667 0.0196 1.6908 -7.8344 16.7708 -9.7706 -7.5406 8.0457 -1.8769 -8.5947 5.5768 -1.6392 -0.6131 -390.4163 -154.7711 -77.0691 2.3442 -23.5386 11.2623 28.1993 -23.8508 29.8603 -92.2402 -74.5791 -38.7361 11.6589 -9.6250 4.0853 0 0 0 0 0 0 0 0 90.0812 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8SO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; 0.000000 2.788442 0.000000 2.716193 2.284701 0.000000 1.947808 1.273628 1.268022 0.000000 1.871941 2.940890 4.078116 2.907038 0.000000 2.461598 3.662750 4.750519 3.629329 1.098681 0.000000 2.430748 2.212601 3.906794 2.641565 1.104832 1.805272 0.000000 2.462117 3.658307 4.744081 3.624435 1.098649 1.818491 1.805416 0.000000 7.2623956 3.0524588 2.1800552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 63 63 63 63 63 MxSgAt= 8 MxSgA2= 8. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4029 LenC2= 797 LenP2D= 2907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 1.23D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 63 63 63 63 63 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -642.447034716191 -642.511959915741 -0.064925199551 -642.561794198553 -0.049834282811 -642.066397251384 0.495396947169 -642.612926246382 -0.546528994999 -642.405513521807 0.207412724575 -642.676496488108 -0.270982966301 -642.685588928136 -0.009092440027 -642.691978772042 -0.006389843907 -642.692255164912 -0.000276392870 -642.692268333204 -0.000013168293 -642.692298165986 -0.000029832782 -642.692298206308 -0.000000040322 -642.692298041709 0.000000164599 -642.692298217903 -0.000000176193 -642.692298225008 -0.000000007106 -642.692298225116 -0.000000000108 -642.692298225153 -0.000000000037 -642.692298225153 -0.000000000001 -642.692298225 19 6.414029100862e+02 -1.985649662152e+03 4.692695773784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081688. IVT= 31622 IEndB= 31622 NGot= 939524096 MDV= 937328235 LenX= 937328235 LenY= 937323698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32438915e+00 1.07412009e-01 1.05875870e-01 1 2 3 4 5 6 7 8 16 8 8 7 6 1 1 1 0.011234208 -0.041518201 0.022219006 0.011245897 0.094480855 -0.046171391 -0.096362096 -0.046494518 0.011758375 0.052604666 -0.021933949 0.017345540 0.026934755 0.021022726 -0.007297121 -0.000382656 -0.000275155 0.002276249 -0.005301365 -0.003275436 0.001017592 0.000026591 -0.002006321 -0.001148249 0.096362096 0.035316853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -642.712354647178 -642.712891121829 -0.000536474651 -642.712848582896 0.000042538932 -642.712898700705 -0.000050117808 -642.712898880651 -0.000000179947 -642.712900235592 -0.000001354940 -642.712943726624 -0.000043491032 -642.712943714895 0.000000011729 -642.712943612729 0.000000102166 -642.712943767120 -0.000000154391 -642.712943771310 -0.000000004190 -642.712943771880 -0.000000000571 -642.712943772064 -0.000000000184 -642.712943772063 0.000000000001 -642.712943772066 -0.000000000003 -642.712943772 15 6.407102850519e+02 -1.963283546389e+03 4.586627480732e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081688. IVT= 31622 IEndB= 31622 NGot= 939524096 MDV= 937328235 LenX= 937328235 LenY= 937323698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.142638 -18.839345 -18.835249 -14.235265 -9.944908 -7.741568 -5.766304 -5.760026 -5.750171 -1.143659 -0.998057 -0.756117 -0.650321 -0.562276 -0.493103 -0.486017 -0.468936 -0.411272 -0.402999 -0.346186 -0.299459 -0.280268 -0.272424 -0.244710 -0.137724 -0.119340 -0.017256 0.098404 0.116027 0.138126 0.141529 0.205295 0.226367 0.237430 0.259716 0.410358 0.411987 0.445928 0.450045 0.523562 0.539074 0.558683 0.596670 0.643598 0.650156 0.679367 0.769371 0.799137 0.852105 0.896839 1.019240 1.044018 1.089906 1.498997 1.610589 5.060812 5.076351 5.123548 7.211909 22.509990 31.106108 41.387298 41.475367 191.427742 121.096472 29.116655 29.116744 22.050752 15.955522 18.395294 17.454806 17.462816 17.476452 2.579043 2.854340 2.023480 1.969196 2.811774 2.068004 1.829869 2.636827 1.014662 1.149936 1.868091 2.497303 2.428982 2.537804 1.960319 2.846417 2.859302 2.115379 2.020212 2.815197 1.015935 0.943437 2.659685 1.375834 1.485578 2.111690 2.565106 2.038095 2.755892 2.432909 2.659467 2.682099 2.544296 2.539275 2.633021 2.539927 2.394131 2.631120 2.648504 2.798750 3.173825 2.748182 2.563950 2.583692 4.810543 5.240653 13.833257 13.863145 13.863812 29.639280 57.393863 80.085534 105.852355 105.842155 495.008280 6.407102850519D+02 PT126.800S Sat Oct 7 21:37:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 S O O N C H H H 0.383297 -0.127687 -0.110140 -0.109414 -0.903358 0.280386 0.306552 0.280365 0.00000 -7.74157 -5.76630 -5.76003 -5.75017 -1.14366 -0.99806 -0.75612 -0.65032 -0.56228 -0.49310 -0.48602 -0.46894 -0.41127 -0.40300 -0.34619 -0.29946 -0.28027 -0.27242 -0.24471 -0.13772 -0.11934 -0.01726 0.09840 0.11603 0.13813 0.14153 0.20529 0.22637 0.23743 0.25972 0.41036 0.41199 0.44593 0.45004 0.52356 0.53907 0.55868 0.59667 0.64360 0.65016 0.67937 0.76937 0.79914 0.85210 0.89684 1.01924 1.04402 1.08991 1.49900 1.61059 5.06081 5.07635 5.12355 7.21191 22.50999 31.10611 41.38730 41.47537 191.42774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14264 -18.83934 -18.83525 -14.23527 -9.94491 -7.74157 -5.76630 -5.76003 -5.75017 -1.14366 -0.99806 -0.75612 -0.65032 -0.56228 -0.49310 -0.48602 -0.46894 -0.41127 -0.40300 -0.34619 -0.29946 -0.28027 -0.27242 -0.24471 -0.13772 -0.11934 -0.01726 0.09840 0.11603 0.13813 0.14153 0.20529 0.22637 0.23743 0.25972 0.41036 0.41199 0.44593 0.45004 0.52356 0.53907 0.55868 0.59667 0.64360 0.65016 0.67937 0.76937 0.79914 0.85210 0.89684 1.01924 1.04402 1.08991 1.49900 1.61059 5.06081 5.07635 5.12355 7.21191 22.50999 31.10611 41.38730 41.47537 191.42774 0.39616 0.00000 0.00000 0.00000 0.00000 -0.11463 -0.00041 0.00160 0.00000 0.00179 -0.00002 0.02454 -0.00804 0.01836 -0.01135 -0.00001 0.00212 -0.00001 -0.00021 0.01082 0.00000 0.00222 0.00147 -0.00001 -0.00002 -0.00668 -0.01075 0.00299 0.00456 0.00043 -0.00002 -0.00054 0.00000 -0.00146 -0.00090 0.00354 0.00003 0.02104 -0.00705 -0.00226 -0.00002 -0.01206 -0.00565 0.00006 0.00934 -0.00005 -0.00411 0.00742 0.00452 -0.00213 -0.00981 0.00014 0.00154 -0.00207 -0.00109 0.00001 -0.00252 -0.00155 0.10875 -0.00051 -0.00031 -0.00041 -0.00015 -1.52018 0.67075 0.00001 0.00001 0.00001 0.00001 -0.32341 -0.00117 0.00457 0.00000 0.00528 -0.00006 0.07347 -0.02408 0.05526 -0.03419 -0.00002 0.00636 -0.00003 -0.00062 0.03276 0.00001 0.00672 0.00446 -0.00003 -0.00005 -0.02026 -0.03286 0.00840 0.01363 0.00126 -0.00004 -0.00176 -0.00001 -0.00418 -0.00258 0.00950 0.00008 0.06118 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S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 0.74119 1.22713 0.97990 1.00720 1.12097 0.82779 1.78668 1.79704 1.80724 0.21294 0.21140 0.20995 0.54305 0.67565 0.80563 0.29834 0.59204 0.84489 1.13279 0.85881 0.99680 0.91713 1.30344 0.92576 1.05343 0.41279 0.21240 0.34024 1.13280 0.85879 0.99979 0.91695 0.96012 1.20312 1.11524 0.20486 0.37000 0.37262 1.15990 0.83063 0.92468 0.60487 0.96157 0.94131 0.94503 0.19622 0.17340 0.28754 1.17425 0.81438 0.72596 0.83824 0.86232 0.89291 0.95595 0.16196 0.19494 0.24280 0.50546 0.21600 0.49396 0.19755 0.50552 0.21578 Mulliken charges: 1 1 2 3 4 5 6 7 8 S O O N C H H H 0.310970 -0.153577 -0.134275 -0.025139 -0.863705 0.278539 0.308484 0.278703 0.00000 1.35376467e+00 4.32655212e-02 1.42434832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4409 0.1100 0.3620 3.4617 -33.7637 -38.6206 -36.4840 0.0458 0.1155 1.4318 2.5258 -2.3312 -0.1946 0.0458 0.1155 1.4318 -8.0368 18.3888 -11.1310 -8.0946 8.0605 -1.9036 -8.6536 6.2377 -1.6992 -0.4448 -415.3863 -172.1012 -84.0875 5.8433 -27.1532 14.6296 32.4302 -27.8070 34.8215 -99.9162 -79.5552 -42.4750 13.6291 -10.2553 5.3728 0 -642.7129438 3.533E-9 3.161E-4 1.877843,-1.7331948,-0.1446482,0.0340732,0.0858355,1.0645218 C01 [X(C1H3N1O2S1)] 1.3537647 0.0432655 0.1424348 @ 0.000223409 0.000354570 -0.000195140 -0.000183525 0.000226579 -0.000138685 -0.000161055 -0.000125373 0.000090892 0.000622614 0.000002470 0.000005991 -0.000893159 -0.000603443 0.000229752 0.000217492 0.000285555 0.000268540 -0.000107784 -0.000103298 0.000080676 0.000282008 -0.000037060 -0.000342026 90.0812 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8SO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000179360 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(CH3NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 90.0812 0 1 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8SO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24537.inp" -scrdir="/scratch/" chk=000179360-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179360 1 2 3 4 5 6 7 8 32 16 16 14 12 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000898 0.000320 0.010276 0.005703 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.711080e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 221.1975963334 64 144 64 24 24 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 90.0812 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8SO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; 0.000000 2.788442 0.000000 2.716193 2.284701 0.000000 1.947808 1.273628 1.268022 0.000000 1.871941 2.940890 4.078117 2.907038 0.000000 2.461598 3.662750 4.750519 3.629329 1.098681 0.000000 2.430748 2.212601 3.906794 2.641565 1.104832 1.805272 0.000000 2.462117 3.658307 4.744080 3.624434 1.098649 1.818491 1.805416 0.000000 CH3NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 90.0812 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8SO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; 7.2623989 3.0524590 2.1800556 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4029 LenC2= 797 LenP2D= 2907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 1.23D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 63 63 63 63 63 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -642.440085382299 -642.494632287351 -0.054546905052 -642.343649942789 0.150982344562 -642.248126609662 0.095523333127 -642.685822519165 -0.437695909503 -642.553826870258 0.131995648907 -642.681432542139 -0.127605671881 -642.711526218302 -0.030093676163 -642.712566319523 -0.001040101221 -642.712882260830 -0.000315941308 -642.712885507129 -0.000003246299 -642.712943072987 -0.000057565858 -642.712943170258 -0.000000097271 -642.712943068264 0.000000101994 -642.712943173995 -0.000000105731 -642.712943177535 -0.000000003540 -642.712943178579 -0.000000001044 -642.712943178626 -0.000000000047 -642.712943178651 -0.000000000025 -642.712943178653 -0.000000000002 -642.712943179 20 6.407104331489e+02 -1.963284043176e+03 4.586630705150e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3081792. IVT= 31726 IEndB= 31726 NGot= 939524096 MDV= 937328131 LenX= 937328131 LenY= 937323594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3050990. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.56D-15 3.70D-09 XBig12= 2.65D+02 1.01D+01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.56D-15 3.70D-09 XBig12= 2.33D+02 6.67D+00. 24 vectors produced by pass 2 Test12= 3.56D-15 3.70D-09 XBig12= 3.05D+00 4.59D-01. 24 vectors produced by pass 3 Test12= 3.56D-15 3.70D-09 XBig12= 3.51D-03 1.17D-02. 19 vectors produced by pass 4 Test12= 3.56D-15 3.70D-09 XBig12= 2.54D-06 4.11D-04. 6 vectors produced by pass 5 Test12= 3.56D-15 3.70D-09 XBig12= 1.21D-10 2.75D-06. 2 vectors produced by pass 6 Test12= 3.56D-15 3.70D-09 XBig12= 4.05D-14 5.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 123 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.904 -0.756 49.232 0.018 0.000 21.138 181.584 7.122 151.326 0.155 -0.075 29.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT63.100S Sat Oct 7 21:38:10 2017 -88.14262 -18.83934 -18.83524 -14.23526 -9.94491 -7.74155 -5.76629 -5.76001 -5.75016 -1.14365 -0.99805 -0.75611 -0.65032 -0.56227 -0.49310 -0.48601 -0.46893 -0.41127 -0.40300 -0.34619 -0.29945 -0.28026 -0.27241 -0.24471 -0.13772 -0.11933 -0.01726 0.09841 0.11603 0.13815 0.14159 0.20532 0.22642 0.23743 0.25974 0.41038 0.41198 0.44594 0.45008 0.52359 0.53909 0.55871 0.59668 0.64361 0.65016 0.67935 0.76941 0.79915 0.85210 0.89683 1.01924 1.04404 1.08991 1.49899 1.61060 5.06078 5.07633 5.12354 7.21193 22.50998 31.10612 41.38731 41.47538 191.42776 1-A. 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